1-(1-Methylethyl) 3-boronobenzoate

C₁₀H₁₃BO₄CAS 342002-80-6208.02 g/mol

Open in Covalent MOL file

Boronic acid Ester

Properties

Molecular formula: C₁₀H₁₃BO₄
Molar mass: 208.02 g/mol
Exact mass: 208.0907 Da
logP: -0.07Crippen estimate
Polar surface area: 66.8 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 3

Identifiers

CAS number

342002-80-6

SMILES

CC(C)OC(=O)c1cccc(B(O)O)c1

InChIKey

HXVODQWMURGQMP-UHFFFAOYSA-N

InChI

InChI=1S/C10H13BO4/c1-7(2)15-10(12)8-4-3-5-9(6-8)11(13)14/h3-7,13-14H,1-2H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

3 names

Benzoic acid, 3-borono-, 1-(1-methylethyl) ester
[3-(Isopropoxycarbonyl)phenyl]boronic acid
[3-[(Propan-2-yloxy)carbonyl]phenyl]boronic acid

Work with 1-(1-Methylethyl) 3-boronobenzoate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1-(1,1-Dimethylethyl) 3-boronobenzoate220210-56-062 % similar Isopropyl benzoate939-48-057 % similar 1-(Phenylmethyl) 3-boronobenzoate380430-52-456 % similar 3-Carboxyphenylboronic acid25487-66-553 % similar Isopropylparaben4191-73-549 % similar Diisopropyl phthalate605-45-846 % similar 1-Methylethyl 3-amino-4-methylbenzoate21447-47-246 % similar 3-Carbamoylphenylboronic acid351422-73-645 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

1-Propyl 3-boronobenzoate850568-78-4

Elsewhere

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